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SUMMARY:Optimising stoichiometries using ab initio random structure search
 ing - Andrew Morris (UCL)
DTSTART:20100421T100000Z
DTEND:20100421T104000Z
UID:TALK21811@talks.cam.ac.uk
CONTACT:Neil Drummond
DESCRIPTION:By using the _ab_ _initio_ random structure searching method (
 AIRSS) over different stoichiometries and then analysing the formation ene
 rgies using the convex hull formulation it is possible to find the ground 
 state stoichiometries of a solid. I will give an overview of AIRSS and des
 cribe the convex hull method by showing how this approach can be used to u
 ncover new electrode materials in lithium-ion batteries.\n\nBy careful cho
 ice of chemical potentials and the removal of a background _bulk_ energy\,
  I will show how this method may be applied to the kind of defect problems
  already successfully studied using AIRSS and how it quickly suggests like
 ly candidate defect complexes in semiconductors.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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